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Evaluate Trials

  • Review Results
     
    • Update List: Press this button to refresh the list of jobs with results available for examination. Currently running jobs are indicated by an asterisk. To activate the results files for one of the jobs, click on the appropriate name. The files for this job can then be examined using any of the buttons on this screen.
       
    • Select All: This will activate all of the jobs in the "Review Results" list.
    • Select None: This will deactivate all of the jobs in the "Review Results" list.
       
    • Delete: Delete all output files for the selected job.
       
    • Kill: Terminate execution of the selected job.
       
    • View Histogram: This button will provide the user with a pop-up window containing a histogram of the minimal function values corresponding to all trials in all of the selected files. The histogram window indicates which trial has the current best value (i.e. the smallest value) of the minimal function (Rmin), and it also indicates to which job and process (subjob) this trial belongs. R(true) and R(random) denote the expected values of the minimal function for sets of true and random phases, respectively.
       
    • View Coordinates: This feature will create a pop-up window with the coordinates of the best trial (lowest Rmin) from all of the files selected. The cut/paste operation can be used to transfer the coordinates from this window into a file.
       
    • Trace Rmin: Produces a cycle-by-cycle trace of the value of Rmin for the best trial (lowest Rmin) from the files selected. This feature only works if the trials were processed with a "complete trace" for every cycle.
       
    • View Sorted Files: This displays a window containing three figures of merit [the minimal function (Rmin), the crystallographic R, and the Eobs/Ecalc correlation coefficient] as well as two checks for false minima [the R-Ratio and the Peak-Height Ratio]. The results are sorted in ascending order of Rmin and displayed for the 100 trials with the lowest Rmin values.
       
    • Check Review Files: This option displays the contents of the "review" file for the selected job. This is basically a log file which echoes the input parameter values and other useful information about the job.
       
  • Visualization of Structure
     
    • Number of peaks to use: Enter the number of peaks to be viewed on the screen. If a value n is entered, then the top n peaks from the peak file (prefix_#.SnB_peak) for the trial with the lowest Rmin value will be processed for visualization.
       
    • Maximum bond distance: Enter the maximum distance, in Angstroms, for which "bonds" are to be drawn between atoms.
       
    • Check Geometry: Displays a complete small-molecule type of listing of bond distance and angle values based on the maximum distance specified.
       
    • View Structure: This will invoke the visualization window that will permit viewing of a ball-and-stick model based on the peak file and the chosen maximum distance. You can edit the model, identify atoms, and save the revised model in a file (prefix_#.SnB_atom).